N-(2-(4-CHLOROPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-1-CYCLOPROPYL-6-FLUORO-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VOWAOOHGTDCKKH-UHFFFAOYSA-N
Smiles COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)NN5C(SCC5=O)c6ccc(Cl)cc6)C(=O)c4cc3F)C7CC7
InChI
InChI=1S/C33H31ClFN5O4S/c1-44-24-10-8-22(9-11-24)37-12-14-38(15-13-37)29-17-28-25(16-27(29)35)31(42)26(18-39(28)23-6-7-23)32(43)36-40-30(41)19-45-33(40)20-2-4-21(34)5-3-20/h2-5,8-11,16-18,23,33H,6-7,12-15,19H2,1H3,(H,36,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H31ClFN5O4S
Molecular Weight 648.15
AlogP 5.33
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 110.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2260232
PubChem 76308366
CONTENTS